3-(naphthalen-1-yl)-5-(oxolan-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 509674
• Molecular Formular: C21H23N3O
• Molecular Mass: 333.42682
• Monoisotopic Mass: 333.18411237
• SMILES: c12c(n[nH]c1CCN(C2)CC1OCCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: C1COC(C1)CN1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C21H23N3O/c1-2-8-17-15(5-1)6-3-9-18(17)21-19-14-24(11-10-20(19)22-23-21)13-16-7-4-12-25-16/h1-3,5-6,8-9,16H,4,7,10-14H2,(H,22,23)
• InChIKey: HRSSFVSRKUURKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-1-yl)-5-(oxolan-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-(naphthalen-1-yl)-5-(oxolan-2-ylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-(1-naphthyl)-5-(tetrahydrofuran-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.312001
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5427102
• LogD (pH = 7.4): 2.2992318
• Log P: 3.3911562
• Molar Refractivity: 101.0547 cm^3
• Polarizability: 41.115574 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.37
• LOG S: -3.5
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3